Structure of PDB 4o7c Chain A Binding Site BS01

Receptor Information

>4o7c Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

Ligand ID

2RK

InChI

InChI=1S/C22H23N5O/c28-27-19-4-2-16-13-17(1-3-18(16)19)21-20(14-5-9-23-10-6-14)25-22(26-21)15-7-11-24-12-8-15/h1,3,5-6,9-10,13,15,23-24H,2,4,7-8,11-12H2,(H,25,26)/b21-17-

InChIKey

GRRXVMYMOIITEW-FXBPSFAMSA-N

SMILES

Software	SMILES
CACTVS 3.385	O=NC1=C2C=CC(C=C2CC1)=C3N=C(NC3=C4C=CNC=C4)C5CCNCC5
OpenEye OEToolkits 1.7.6	C1CNCCC1C2=NC(=C3C=CC4=C(CCC4=C3)N=O)C(=C5C=CNC=C5)N2
CACTVS 3.385	O=NC1=C2C=C\C(C=C2CC1)=C3\N=C(NC3=C4C=CNC=C4)C5CCNCC5
ACDLabs 12.01	O=NC2=C1C=C/C(C=C1CC2)=C\4/N=C(N\C/4=C3\C=CNC=C3)C5CCNCC5

Formula

C22 H23 N5 O

Name

4-[(5Z)-5-(1-nitroso-2,3-dihydro-5H-inden-5-ylidene)-2-(piperidin-4-yl)-3,5-dihydro-4H-imidazol-4-ylidene]-1,4-dihydropyridine

PDB chain

4o7c Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4o7c Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Resolution	1.55 Å
Binding residue (original residue number in PDB)	W81 P82 V87 L92 N140 I146
Binding residue (residue number reindexed from 1)	W40 P41 V46 L51 N99 I105
Annotation score	1
Binding affinity	MOAD: ic50=10uM PDBbind-CN: -logKd/Ki=5.00,IC50=10uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4o7c, PDBe:4o7c, PDBj:4o7c
PDBsum	4o7c
PubMed	24568369
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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